CID 163676622

C53H49BF4LiN4O6 — CID 163676622

IUPAC—
SMILESCC(=O)CN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.O=C(c1ccc2c(-c3ccc4c(c3)CN(CCO)C4=O)cccc2c1)N1CCC(F)(F)CC1.[B].[H-].[Li+]
InChIInChI=1S/C27H24F2N2O3.C26H24F2N2O3.B.Li.H/c1-17(32)15-31-16-21-14-19(5-8-24(21)26(31)34)22-4-2-3-18-13-20(6-7-23(18)22)25(33)30-11-9-27(28,29)10-12-30;27-26(28)8-10-29(11-9-26)24(32)19-5-6-22-17(14-19)2-1-3-21(22)18-4-7-23-20(15-18)16-30(12-13-31)25(23)33;;;/h2-8,13-14H,9-12,15-16H2,1H3;1-7,14-15,31H,8-13,16H2;;;/q;;;+1;-1
InChIKeyDQJBYBFCHXJMIO-UHFFFAOYSA-N
MW931.74 g/mol
LogP5.98
Rot. Bonds8

About CID 163676622

CID 163676622 (PubChem CID 163676622) has the molecular formula C53H49BF4LiN4O6 and a molecular weight of 931.74 g/mol.

Molecular Properties

Compound NameCID 163676622
PubChem CID163676622
Molecular FormulaC53H49BF4LiN4O6
Molecular Weight931.74 g/mol
Exact Mass931.38
IUPAC Name—
SMILESCC(=O)CN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.O=C(c1ccc2c(-c3ccc4c(c3)CN(CCO)C4=O)cccc2c1)N1CCC(F)(F)CC1.[B].[H-].[Li+]
InChIInChI=1S/C27H24F2N2O3.C26H24F2N2O3.B.Li.H/c1-17(32)15-31-16-21-14-19(5-8-24(21)26(31)34)22-4-2-3-18-13-20(6-7-23(18)22)25(33)30-11-9-27(28,29)10-12-30;27-26(28)8-10-29(11-9-26)24(32)19-5-6-22-17(14-19)2-1-3-21(22)18-4-7-23-20(15-18)16-30(12-13-31)25(23)33;;;/h2-8,13-14H,9-12,15-16H2,1H3;1-7,14-15,31H,8-13,16H2;;;/q;;;+1;-1
InChIKeyDQJBYBFCHXJMIO-UHFFFAOYSA-N
XLogP5.98
TPSA118.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.74
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163676622?
The IUPAC name of CID 163676622 (CID 163676622) is not available.
What is the SMILES notation for CID 163676622?
The canonical SMILES for CID 163676622 is CC(=O)CN1Cc2cc(-c3cccc4cc(C(=O)N5CCC(F)(F)CC5)ccc34)ccc2C1=O.O=C(c1ccc2c(-c3ccc4c(c3)CN(CCO)C4=O)cccc2c1)N1CCC(F)(F)CC1.[B].[H-].[Li+].
What is the InChIKey of CID 163676622?
The InChIKey is DQJBYBFCHXJMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3.C26H24F2N2O3.B.Li.H/c1-17(32)15-31-16-21-14-19(5-8-24(21)26(31)34)22-4-2-3-18-13-20(6-7-23(18)22)25(33)30-11-9-27(28,29)10-12-30;27-26(28)8-10-29(11-9-26)24(32)19-5-6-22-17(14-19)2-1-3-21(22)18-4-7-23-20(15-18)16-30(12-13-31)25(23)33;;;/h2-8,13-14H,9-12,15-16H2,1H3;1-7,14-15,31H,8-13,16H2;;;/q;;;+1;-1.
What are the key properties of CID 163676622?
CID 163676622 has a molecular weight of 931.74 g/mol, XLogP of 5.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163676622 is sourced from PubChem (CID 163676622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).